GENERAL INFO

Title: benomyl_CONF62_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251710
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pla Terrada, Paula
Formula: C14H18N4O3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -989.399116032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 1.6296 0.3612 1.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9635 -125.7216 -126.7838 0.7644 -4.1829 -0.1856

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Energies

Energy Value Units
SCF Done: -989.399116032 Eh
Zero-point correction 0.318228 Eh
Thermal correction to Energy 0.338171 Eh
Thermal correction to Enthalpy 0.339115 Eh
Thermal correction to Gibbs Free Energy 0.267157 Eh
Sum of electronic and zero-point Energies -989.080888 Eh
Sum of electronic and thermal Energies -989.060945 Eh
Sum of electronic and thermal Enthalpies -989.060001 Eh
Sum of electronic and thermal Free Energies -989.131959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 1.6296 0.3612 1.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9636 -125.7216 -126.7838 0.7643 -4.1829 -0.1856

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Energies

Energy Value Units
SCF Done: -989.399116032 Eh

Energy Value Units
HF -989.399116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 1.6296 0.3612 1.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9635 -125.7216 -126.7838 0.7643 -4.1829 -0.1856

JOB |

Energies

Energy Value Units
SCF Done: -989.399116032 Eh

Energy Value Units
HF -989.399116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 1.6296 0.3612 1.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9635 -125.7216 -126.7838 0.7643 -4.1829 -0.1856

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -989.469075949 Eh

Energy Value Units
HF -989.4690759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1272 1.5380 0.3106 1.5742

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1803 -126.0031 -126.2762 0.5806 -4.1150 -0.2589

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